Figure 2.

Unbinding of a drug molecule from the active-site gorge of mAChE (the active serine of which is shown in blue colored space filling representation) through the application of an external time-dependent harmonic force in the Z-direction as depicted by a spring. The artificial spring, characterized by a force constant, is attached to the center of mass of the drug molecule (shown by space filling representation) and is pulled with a constant velocity until it completely dislocates from the gorge.